Nanolayering around and thermal resistivity of the water-hexagonal boron nitride interface

T Akiner and JK Mason and H Erturk, JOURNAL OF CHEMICAL PHYSICS, 147, 044709 (2017).

DOI: 10.1063/1.4985913

The water-hexagonal boron nitride interface was investigated by molecular dynamics simulations. Since the properties of the interface change significantly with the interatomic potential, a new method for calibrating the solid-liquid interatomic potential is proposed based on the experimental energy of the interface. The result is markedly different from that given by Lorentz-Berthelot mixing for the Lennard- Jones parameters commonly used in the literature. Specifically, the extent of nanolayering and interfacial thermal resistivity is measured for several interatomic potentials, and the one calibrated by the proposed method gives the least thermal resistivity. Published by AIP Publishing.

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